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IFLAB-ZINC04942395

 MMsINC code: MMs02069515
Type: Ionized
Formula: C21H38NO3+
SMILES:   O(CCOCC(O)C[NH2+]C(CC(C)(C)C)(C)C)c1cc(C)c(cc1)C
InChI:   InChI=1/C21H37NO3/c1-16-8-9-19(12-17(16)2)25-11-10-24-14-18(23)13-22-21(6,7)15-20(3,4)5/h8-9,12,18,22-23H,10-11,13-15H2,1-7H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.539 g/mol  logS: -4.79481  SlogP: 2.83794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667009  Sterimol/B1: 3.5166  Sterimol/B2: 3.5332  Sterimol/B3: 4.89105
  Sterimol/B4: 6.4019  Sterimol/L: 20.2178 
 
 Surface and Volume Properties
  Accessible surface: 712.166  Positive charged surface: 533.745  Negative charged surface: 178.421  Volume: 396.625
  Hydrophobic surface: 601.905  Hydrophilic surface: 110.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02069514
IFLAB-ZINC04942395